Density functional: BP86
Reference values and deviations (result - reference) of the respective functional
w/o dispersion correction, D3(0) dispersion correction, and D3(BJ) dispersion correction in kcal/mol.
# | Systems | Stoichiometry | Ref. | without | D3(0) | D3(BJ) | ||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
1 | h2 | h | -1 | 2 | 109.493 | 2.34 | 2.34 | 2.41 | ||||||
2 | alh3 | al | h | -1 | 1 | 3 | 213.169 | -0.20 | 0.12 | 0.92 | ||||
3 | alh | al | h | -1 | 1 | 1 | 73.570 | -1.21 | -1.21 | -0.71 | ||||
4 | sih4 | si | h | -1 | 1 | 4 | 324.945 | 0.62 | 1.33 | 2.34 | ||||
5 | bh3 | b | h | -1 | 1 | 3 | 281.287 | 4.91 | 5.08 | 5.65 | ||||
6 | bh | b | h | -1 | 1 | 1 | 84.995 | -1.19 | -1.19 | -0.92 | ||||
7 | ch2-trip | c | h | -1 | 1 | 2 | 190.745 | 8.14 | 8.18 | 8.57 | ||||
8 | sih | si | h | -1 | 1 | 1 | 73.921 | 1.16 | 1.16 | 1.61 | ||||
9 | si2h6 | si | h | -1 | 2 | 6 | 535.885 | 0.12 | 2.20 | 5.65 | ||||
10 | ch3 | c | h | -1 | 1 | 3 | 307.870 | 8.84 | 8.92 | 9.55 | ||||
11 | ch4 | c | h | -1 | 1 | 4 | 420.420 | 8.36 | 8.47 | 9.34 | ||||
12 | b2h6 | b | h | -1 | 2 | 6 | 607.023 | 12.85 | 14.20 | 16.04 | ||||
13 | sih3f | si | h | f | -1 | 1 | 3 | 1 | 382.753 | -1.46 | -0.28 | 0.40 | ||
14 | ph3 | p | h | -1 | 1 | 3 | 242.267 | 5.31 | 5.47 | 6.59 | ||||
15 | c2h6 | c | h | -1 | 2 | 6 | 713.080 | 13.72 | 15.04 | 16.57 | ||||
16 | propane | c | h | -1 | 3 | 8 | 1007.909 | 18.18 | 21.37 | 23.56 | ||||
17 | ch2-sing | c | h | -1 | 1 | 2 | 181.456 | 1.79 | 1.81 | 2.23 | ||||
18 | ch | c | h | -1 | 1 | 1 | 84.221 | 2.70 | 2.70 | 2.92 | ||||
19 | h2s | h | s | -1 | 2 | 1 | 183.913 | 2.79 | 2.83 | 3.54 | ||||
20 | hs | h | s | -1 | 1 | 1 | 87.731 | 2.71 | 2.71 | 3.06 | ||||
21 | c2h5f | c | h | f | -1 | 2 | 5 | 1 | 721.502 | 15.66 | 17.57 | 18.70 | ||
22 | ch3nh2 | c | n | h | -1 | 1 | 1 | 5 | 582.301 | 16.24 | 17.17 | 18.51 | ||
23 | ch3f | c | f | h | -1 | 1 | 1 | 3 | 422.959 | 10.46 | 11.02 | 11.54 | ||
24 | propene | c | h | -1 | 3 | 6 | 861.578 | 18.02 | 19.94 | 22.40 | ||||
25 | nh3 | n | h | -1 | 1 | 3 | 298.018 | 9.97 | 10.00 | 10.59 | ||||
26 | ethanol | c | o | h | -1 | 2 | 1 | 6 | 811.241 | 17.15 | 19.45 | 20.89 | ||
27 | ch3nh | c | n | h | -1 | 1 | 1 | 4 | 474.629 | 18.33 | 18.89 | 20.20 | ||
28 | c2h4 | c | h | -1 | 2 | 4 | 564.095 | 12.27 | 12.88 | 14.36 | ||||
29 | methanol | c | o | h | -1 | 1 | 1 | 4 | 513.501 | 12.34 | 13.10 | 13.95 | ||
30 | hcl | h | cl | -1 | 1 | 1 | 107.499 | 0.99 | 0.99 | 1.28 | ||||
31 | nh2 | n | h | -1 | 1 | 2 | 182.591 | 10.09 | 10.10 | 10.47 | ||||
32 | nh | n | h | -1 | 1 | 1 | 83.096 | 7.53 | 7.53 | 7.69 | ||||
33 | ch2nh2 | c | n | h | -1 | 1 | 1 | 4 | 482.276 | 19.26 | 19.87 | 21.16 | ||
34 | bhf2 | b | h | f | -1 | 1 | 1 | 2 | 410.973 | 5.53 | 6.18 | 6.47 | ||
35 | h2o | h | o | -1 | 2 | 1 | 232.974 | 5.10 | 5.10 | 5.38 | ||||
36 | hf | h | f | -1 | 1 | 1 | 141.640 | 2.32 | 2.32 | 2.41 | ||||
37 | ch2ch | c | h | -1 | 2 | 3 | 446.081 | 14.35 | 14.71 | 16.00 | ||||
38 | oh | o | h | -1 | 1 | 1 | 107.208 | 4.59 | 4.59 | 4.72 | ||||
39 | propyne | c | h | -1 | 3 | 4 | 705.605 | 15.96 | 16.88 | 19.09 | ||||
40 | acetaldehyde | c | o | h | -1 | 2 | 1 | 4 | 677.864 | 18.23 | 19.63 | 21.12 | ||
41 | allene | c | h | -1 | 3 | 4 | 704.100 | 20.43 | 21.32 | 23.67 | ||||
42 | sif4 | si | f | -1 | 1 | 4 | 577.780 | -11.02 | -9.55 | -8.62 | ||||
43 | bf3 | b | f | -1 | 1 | 3 | 470.973 | 4.11 | 4.56 | 5.20 | ||||
44 | c2h3f | c | f | h | -1 | 2 | 1 | 3 | 573.892 | 16.05 | 17.03 | 18.29 | ||
45 | oxirane | c | o | h | -1 | 2 | 1 | 4 | 651.526 | 19.27 | 20.52 | 21.92 | ||
46 | ch2f2 | c | f | h | -1 | 1 | 2 | 2 | 437.668 | 12.34 | 13.12 | 13.58 | ||
47 | alf3 | al | f | -1 | 1 | 3 | 430.967 | -7.43 | -6.75 | -5.97 | ||||
48 | bef2 | be | f | -1 | 1 | 2 | 309.099 | 3.70 | 3.94 | 4.36 | ||||
49 | ch2c | c | h | -1 | 2 | 2 | 359.934 | 9.64 | 9.77 | 11.00 | ||||
50 | n2h4 | h | n | -1 | 4 | 2 | 438.281 | 19.88 | 20.48 | 21.62 | ||||
51 | ch2nh | c | n | h | -1 | 1 | 1 | 3 | 439.441 | 14.94 | 15.27 | 16.46 | ||
52 | alf | al | f | -1 | 1 | 1 | 163.780 | -2.01 | -2.01 | -1.46 | ||||
53 | acetic | c | o | h | -1 | 2 | 2 | 4 | 804.017 | 22.44 | 24.60 | 26.25 | ||
54 | c2h2 | c | h | -1 | 2 | 2 | 405.525 | 8.72 | 8.94 | 9.94 | ||||
55 | h2co | h | c | o | -1 | 2 | 1 | 1 | 374.658 | 11.79 | 12.05 | 12.75 | ||
56 | h2cn | h | c | n | -1 | 2 | 1 | 1 | 343.749 | 16.02 | 16.15 | 17.16 | ||
57 | bf | b | f | -1 | 1 | 1 | 182.517 | 1.89 | 1.89 | 2.22 | ||||
58 | becl2 | be | cl | -1 | 1 | 2 | 225.274 | 0.56 | 1.22 | 3.14 | ||||
59 | t-hcoh | c | o | h | -1 | 1 | 1 | 2 | 322.477 | 10.75 | 10.95 | 11.68 | ||
60 | alcl3 | al | cl | -1 | 1 | 3 | 312.651 | -12.00 | -9.99 | -6.11 | ||||
61 | c-hcoh | c | o | h | -1 | 1 | 1 | 2 | 317.647 | 11.23 | 11.38 | 12.17 | ||
62 | alcl | al | cl | -1 | 1 | 1 | 122.618 | -3.67 | -3.65 | -1.86 | ||||
63 | ketene | c | o | h | -1 | 2 | 1 | 2 | 533.462 | 20.82 | 21.38 | 22.79 | ||
64 | sif | si | f | -1 | 1 | 1 | 142.710 | 1.94 | 1.95 | 2.46 | ||||
65 | formic | c | o | h | -1 | 1 | 2 | 2 | 501.899 | 17.67 | 18.36 | 19.30 | ||
66 | hcnh | c | n | h | -1 | 1 | 1 | 2 | 336.249 | 17.76 | 17.92 | 18.88 | ||
67 | glyoxal | c | o | h | -1 | 2 | 2 | 2 | 635.101 | 21.52 | 22.97 | 24.42 | ||
68 | hcof | c | o | f | h | -1 | 1 | 1 | 1 | 1 | 403.743 | 15.58 | 15.99 | 16.67 |
69 | nh2cl | n | cl | h | -1 | 1 | 1 | 2 | 248.059 | 11.62 | 11.89 | 13.12 | ||
70 | cf4 | c | f | -1 | 1 | 4 | 478.760 | 13.61 | 14.24 | 15.21 | ||||
71 | hccf | c | f | h | -1 | 2 | 1 | 1 | 398.472 | 14.40 | 14.75 | 15.74 | ||
72 | hcn | h | c | n | -1 | 1 | 1 | 1 | 313.418 | 9.91 | 10.01 | 10.69 | ||
73 | hnc | h | c | n | -1 | 1 | 1 | 1 | 298.203 | 10.40 | 10.48 | 11.26 | ||
74 | cch | c | h | -1 | 2 | 1 | 266.163 | 7.96 | 8.06 | 8.92 | ||||
75 | hco | h | c | o | -1 | 1 | 1 | 1 | 279.422 | 13.77 | 13.90 | 14.41 | ||
76 | co | c | o | -1 | 1 | 1 | 259.727 | 4.64 | 4.64 | 5.03 | ||||
77 | oxirene | c | o | h | -1 | 2 | 1 | 2 | 456.072 | 19.00 | 19.73 | 20.86 | ||
78 | f2co | c | o | f | -1 | 1 | 1 | 2 | 420.636 | 17.77 | 18.13 | 19.01 | ||
79 | hocn | c | o | n | h | -1 | 1 | 1 | 1 | 1 | 410.066 | 17.88 | 18.31 | 19.27 |
80 | hooh | h | o | -1 | 2 | 2 | 269.089 | 14.55 | 14.79 | 15.25 | ||||
81 | t-n2h2 | h | n | -1 | 2 | 2 | 296.534 | 17.66 | 17.81 | 18.69 | ||||
82 | hnco | c | o | n | h | -1 | 1 | 1 | 1 | 1 | 434.737 | 23.29 | 23.65 | 24.71 |
83 | c-n2h2 | h | n | -1 | 2 | 2 | 291.135 | 18.18 | 18.27 | 19.21 | ||||
84 | cf2 | c | f | -1 | 1 | 2 | 258.782 | 11.85 | 11.92 | 12.46 | ||||
85 | co2 | c | o | -1 | 1 | 2 | 390.141 | 17.65 | 17.78 | 18.54 | ||||
86 | fccf | c | f | -1 | 2 | 2 | 386.087 | 19.53 | 20.02 | 20.98 | ||||
87 | dioxirane | c | o | h | -1 | 1 | 2 | 2 | 410.029 | 20.75 | 21.34 | 22.20 | ||
88 | cf | c | f | -1 | 1 | 1 | 132.721 | 9.54 | 9.54 | 9.82 | ||||
89 | ssh | s | h | -1 | 2 | 1 | 165.128 | 7.69 | 7.92 | 9.90 | ||||
90 | hocl | h | o | cl | -1 | 1 | 1 | 1 | 166.229 | 8.65 | 8.74 | 9.52 | ||
91 | nccn | n | c | -1 | 2 | 2 | 502.037 | 23.10 | 23.59 | 25.41 | ||||
92 | n2 | n | -1 | 2 | 228.485 | 9.24 | 9.24 | 9.64 | ||||||
93 | n2h | n | h | -1 | 2 | 1 | 224.864 | 19.55 | 19.58 | 20.24 | ||||
94 | ocs | o | c | s | -1 | 1 | 1 | 1 | 335.747 | 15.73 | 15.92 | 17.49 | ||
95 | sio | si | o | -1 | 1 | 1 | 193.052 | 1.40 | 1.41 | 2.14 | ||||
96 | clcn | cl | c | n | -1 | 1 | 1 | 1 | 285.447 | 12.79 | 13.17 | 14.61 | ||
97 | hoo | h | o | -1 | 1 | 2 | 175.533 | 18.34 | 18.40 | 18.79 | ||||
98 | hcno | c | o | n | h | -1 | 1 | 1 | 1 | 1 | 364.971 | 29.13 | 29.45 | 30.53 |
99 | honc | c | o | n | h | -1 | 1 | 1 | 1 | 1 | 350.149 | 20.58 | 21.08 | 22.08 |
100 | hno | h | n | o | -1 | 1 | 1 | 1 | 205.890 | 14.99 | 15.05 | 15.56 | ||
101 | hof | h | o | f | -1 | 1 | 1 | 1 | 158.653 | 13.44 | 13.53 | 13.80 | ||
102 | c-hono | h | n | o | -1 | 1 | 1 | 2 | 312.219 | 26.96 | 27.21 | 28.10 | ||
103 | t-hono | h | n | o | -1 | 1 | 1 | 2 | 312.649 | 27.29 | 27.58 | 28.40 | ||
104 | cs2 | c | s | -1 | 1 | 2 | 280.778 | 12.86 | 13.16 | 15.99 | ||||
105 | hnnn | h | n | -1 | 1 | 3 | 331.785 | 33.91 | 34.24 | 35.43 | ||||
106 | cs | c | s | -1 | 1 | 1 | 172.218 | 2.95 | 2.95 | 4.01 | ||||
107 | cn | c | n | -1 | 1 | 1 | 181.350 | 10.76 | 10.76 | 11.28 | ||||
108 | so3 | s | o | -1 | 1 | 3 | 346.943 | 17.92 | 18.46 | 20.37 | ||||
109 | ccl2 | c | cl | -1 | 1 | 2 | 177.357 | 10.00 | 10.23 | 12.63 | ||||
110 | bn3pi | b | n | -1 | 1 | 1 | 105.815 | -22.22 | -22.21 | -21.60 | ||||
111 | so2 | s | o | -1 | 1 | 2 | 260.621 | 13.04 | 13.23 | 14.46 | ||||
112 | no | n | o | -1 | 1 | 1 | 152.745 | 14.50 | 14.50 | 14.81 | ||||
113 | so | s | o | -1 | 1 | 1 | 126.465 | 11.53 | 11.54 | 12.14 | ||||
114 | n2o | n | o | -1 | 2 | 1 | 270.849 | 30.28 | 30.44 | 31.23 | ||||
115 | c-hooo | h | o | -1 | 1 | 3 | 233.089 | 33.40 | 33.74 | 34.36 | ||||
116 | s2 | s | -1 | 2 | 104.251 | 7.77 | 7.78 | 9.35 | ||||||
117 | p4 | p | -1 | 4 | 290.578 | 7.15 | 7.22 | 17.30 | ||||||
118 | cl2 | cl | -1 | 2 | 59.750 | 3.21 | 3.22 | 4.41 | ||||||
119 | o2 | o | -1 | 2 | 120.824 | 18.53 | 18.53 | 18.77 | ||||||
120 | f2 | f | -1 | 2 | 39.042 | 11.70 | 11.70 | 11.84 | ||||||
121 | t-hooo | h | o | -1 | 1 | 3 | 233.297 | 34.22 | 34.59 | 35.15 | ||||
122 | s2o | s | o | -1 | 2 | 1 | 208.781 | 12.88 | 13.16 | 15.56 | ||||
123 | p2 | p | -1 | 2 | 117.593 | 1.87 | 1.88 | 3.89 | ||||||
124 | clf | cl | f | -1 | 1 | 1 | 62.800 | 7.21 | 7.21 | 7.60 | ||||
125 | no2 | n | o | -1 | 1 | 2 | 227.882 | 32.98 | 33.06 | 33.79 | ||||
126 | clo | cl | o | -1 | 1 | 1 | 65.447 | 12.73 | 12.73 | 13.26 | ||||
127 | s3 | s | -1 | 3 | 168.364 | 10.24 | 10.68 | 14.65 | ||||||
128 | cl2o | cl | o | -1 | 2 | 1 | 101.457 | 12.79 | 13.02 | 14.85 | ||||
129 | s4-c2v | s | -1 | 4 | 234.348 | 15.19 | 16.23 | 23.83 | ||||||
130 | of | o | f | -1 | 1 | 1 | 53.075 | 16.14 | 16.14 | 16.32 | ||||
131 | c2 | c | -1 | 2 | 147.023 | -9.04 | -9.04 | -8.34 | ||||||
132 | oclo | o | cl | -1 | 2 | 1 | 128.120 | 25.87 | 26.07 | 27.15 | ||||
133 | f2o | f | o | -1 | 2 | 1 | 93.780 | 24.78 | 24.91 | 25.24 | ||||
134 | b2 | b | -1 | 2 | 67.459 | 5.63 | 5.64 | 6.67 | ||||||
135 | fo2 | f | o | -1 | 1 | 2 | 134.721 | 33.76 | 33.97 | 34.33 | ||||
136 | cloo | cl | o | -1 | 1 | 2 | 126.385 | 28.85 | 29.20 | 30.02 | ||||
137 | foof | f | o | -1 | 2 | 2 | 152.369 | 45.45 | 45.93 | 46.40 | ||||
138 | o3 | o | -1 | 3 | 147.428 | 29.50 | 29.58 | 30.16 | ||||||
139 | bn | b | n | -1 | 1 | 1 | 105.239 | 2.03 | 2.03 | 2.65 | ||||
140 | be2 | be | -1 | 2 | 2.669 | 5.41 | 5.62 | 7.74 | ||||||
MD | 12.12 | 12.52 | 13.62 | |||||||||||
MAD | 13.14 | 13.46 | 14.42 | |||||||||||
RMSD | 15.74 | 16.10 | 17.02 |